REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qnh_1_f DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.403 176.300 0.172 0.000 2.045 5 D CA 0.000 54.050 54.000 0.084 0.000 0.868 5 D CB 0.000 40.818 40.800 0.030 0.000 0.688 6 F N 0.454 120.405 119.950 0.002 0.000 2.664 6 F HA 0.532 5.059 4.527 -0.000 0.000 0.329 6 F C -0.902 174.901 175.800 0.005 0.000 1.090 6 F CA -1.236 56.762 58.000 -0.004 0.000 0.978 6 F CB 2.550 41.540 39.000 -0.016 0.000 1.378 6 F HN -0.305 nan 8.300 nan 0.000 0.495 7 E N 2.144 122.249 120.200 -0.159 0.000 2.046 7 E HA 0.178 4.528 4.350 0.000 0.000 0.279 7 E C -1.545 174.917 176.600 -0.229 0.000 0.989 7 E CA -0.096 56.197 56.400 -0.179 0.000 0.798 7 E CB 0.784 30.367 29.700 -0.195 0.000 1.086 7 E HN 0.370 nan 8.360 nan 0.000 0.399 8 E N 3.919 124.069 120.200 -0.084 0.000 2.166 8 E HA 0.374 4.724 4.350 0.000 0.000 0.275 8 E C -0.680 175.897 176.600 -0.038 0.000 0.941 8 E CA -0.884 55.486 56.400 -0.050 0.000 0.784 8 E CB 1.501 31.216 29.700 0.026 0.000 1.115 8 E HN 0.075 nan 8.360 nan 0.000 0.399 9 K N 4.555 124.930 120.400 -0.043 0.000 2.687 9 K HA 0.138 4.458 4.320 0.000 0.000 0.249 9 K C -0.531 176.053 176.600 -0.027 0.000 0.994 9 K CA -0.604 55.663 56.287 -0.033 0.000 0.913 9 K CB 1.363 33.836 32.500 -0.044 0.000 1.202 9 K HN 0.660 nan 8.250 nan 0.000 0.460 10 M N 5.167 124.757 119.600 -0.017 0.000 2.219 10 M HA 0.119 4.599 4.480 0.000 0.000 0.307 10 M C -0.200 176.085 176.300 -0.024 0.000 1.116 10 M CA 0.937 56.228 55.300 -0.016 0.000 1.181 10 M CB 0.319 32.912 32.600 -0.011 0.000 1.410 10 M HN 0.710 nan 8.290 nan 0.000 0.454 11 I N 0.887 121.439 120.570 -0.029 0.000 3.746 11 I HA 0.233 4.403 4.170 0.000 0.000 0.262 11 I C 0.285 176.383 176.117 -0.031 0.000 1.153 11 I CA 0.039 61.319 61.300 -0.034 0.000 1.395 11 I CB 0.576 38.549 38.000 -0.045 0.000 1.589 11 I HN 0.754 nan 8.210 nan 0.000 0.441 12 L N -1.257 119.947 121.223 -0.033 0.000 3.042 12 L HA 0.598 4.938 4.340 0.000 0.000 0.282 12 L C -1.583 175.279 176.870 -0.014 0.000 1.032 12 L CA -0.467 54.359 54.840 -0.024 0.000 1.001 12 L CB 2.005 44.046 42.059 -0.030 0.000 1.587 12 L HN 0.098 nan 8.230 nan 0.000 0.368 13 I N -0.280 120.295 120.570 0.008 0.000 3.580 13 I HA 0.834 5.004 4.170 0.000 0.000 0.296 13 I C -1.204 174.928 176.117 0.024 0.000 1.146 13 I CA -0.840 60.491 61.300 0.052 0.000 1.051 13 I CB 2.323 40.402 38.000 0.132 0.000 1.364 13 I HN 0.921 nan 8.210 nan 0.000 0.482 14 R N 1.680 122.201 120.500 0.036 0.000 2.664 14 R HA 0.367 4.707 4.340 0.000 0.000 0.260 14 R C -1.856 174.202 176.300 -0.402 0.000 1.062 14 R CA -0.735 55.297 56.100 -0.112 0.000 0.902 14 R CB 0.919 31.146 30.300 -0.121 0.000 1.258 14 R HN 0.471 nan 8.270 nan 0.000 0.465 15 R N 2.236 122.440 120.500 -0.492 0.000 2.391 15 R HA 0.411 4.751 4.340 0.000 0.000 0.310 15 R C -1.231 174.755 176.300 -0.524 0.000 1.174 15 R CA 0.061 55.644 56.100 -0.862 0.000 1.118 15 R CB 0.470 30.460 30.300 -0.517 0.000 1.134 15 R HN 0.622 nan 8.270 nan 0.000 0.524 16 T N 1.399 115.649 114.554 -0.507 0.000 2.885 16 T HA 0.862 5.212 4.350 0.000 0.000 0.285 16 T C -1.264 173.348 174.700 -0.147 0.000 1.019 16 T CA -0.217 61.740 62.100 -0.238 0.000 1.010 16 T CB 1.089 69.867 68.868 -0.151 0.000 1.022 16 T HN 0.628 nan 8.240 nan 0.000 0.466 17 A N 3.462 126.247 122.820 -0.059 0.000 2.556 17 A HA 0.867 5.187 4.320 0.000 0.000 0.294 17 A C -1.161 176.438 177.584 0.025 0.000 1.091 17 A CA -0.921 51.129 52.037 0.021 0.000 0.704 17 A CB 1.547 20.572 19.000 0.042 0.000 1.300 17 A HN 0.794 nan 8.150 nan 0.000 0.406 18 R N 1.027 121.554 120.500 0.045 0.000 2.468 18 R HA 0.450 4.790 4.340 0.000 0.000 0.302 18 R C -0.423 175.893 176.300 0.026 0.000 1.041 18 R CA -0.149 55.967 56.100 0.027 0.000 0.899 18 R CB 1.538 31.851 30.300 0.021 0.000 1.167 18 R HN 0.873 nan 8.270 nan 0.000 0.483 19 M N 0.707 120.320 119.600 0.022 0.000 2.318 19 M HA 0.472 4.952 4.480 0.000 0.000 0.347 19 M C -0.621 175.686 176.300 0.011 0.000 1.175 19 M CA -0.215 55.097 55.300 0.021 0.000 1.075 19 M CB 1.630 34.243 32.600 0.023 0.000 1.614 19 M HN 0.289 nan 8.290 nan 0.000 0.456 20 Q N 1.945 121.749 119.800 0.007 0.000 3.375 20 Q HA 0.787 5.127 4.340 0.000 0.000 0.295 20 Q C -0.850 175.152 176.000 0.003 0.000 0.996 20 Q CA -0.717 55.088 55.803 0.003 0.000 0.801 20 Q CB 1.556 30.292 28.738 -0.003 0.000 2.066 20 Q HN 0.945 nan 8.270 nan 0.000 0.424 21 A N -0.962 121.858 122.820 0.001 0.000 2.269 21 A HA 0.643 4.963 4.320 0.000 0.000 0.319 21 A C 0.786 178.370 177.584 -0.000 0.000 1.110 21 A CA 0.624 52.661 52.037 0.001 0.000 0.847 21 A CB 0.439 19.439 19.000 0.001 0.000 1.161 21 A HN 0.808 nan 8.150 nan 0.000 0.497 22 G N -0.239 108.562 108.800 0.001 0.000 4.754 22 G HA2 0.041 4.001 3.960 0.000 0.000 0.222 22 G HA3 0.041 4.001 3.960 0.000 0.000 0.222 22 G C 1.132 176.034 174.900 0.003 0.000 1.377 22 G CA 1.183 46.283 45.100 0.001 0.000 0.942 22 G HN 2.273 nan 8.290 nan 0.000 0.671 23 G N -0.940 107.861 108.800 0.001 0.000 3.100 23 G HA2 0.705 4.665 3.960 0.000 0.000 0.174 23 G HA3 0.705 4.665 3.960 0.000 0.000 0.174 23 G C -0.800 174.106 174.900 0.009 0.000 1.136 23 G CA 0.039 45.143 45.100 0.007 0.000 0.881 23 G HN 0.776 nan 8.290 nan 0.000 0.616 24 R N -0.531 119.975 120.500 0.010 0.000 2.626 24 R HA 0.582 4.922 4.340 0.000 0.000 0.274 24 R C -1.411 174.874 176.300 -0.024 0.000 1.031 24 R CA -0.948 55.163 56.100 0.018 0.000 0.898 24 R CB 2.364 32.701 30.300 0.062 0.000 1.222 24 R HN 0.250 nan 8.270 nan 0.000 0.455 25 R N 2.775 123.249 120.500 -0.044 0.000 2.388 25 R HA 0.310 4.650 4.340 0.000 0.000 0.314 25 R C -0.585 175.672 176.300 -0.072 0.000 0.959 25 R CA -0.593 55.414 56.100 -0.155 0.000 0.851 25 R CB 0.466 30.689 30.300 -0.129 0.000 1.168 25 R HN 0.449 nan 8.270 nan 0.000 0.472 26 F N 0.491 120.474 119.950 0.055 0.000 2.294 26 F HA 0.806 5.333 4.527 -0.000 0.000 0.319 26 F C 0.324 176.185 175.800 0.100 0.000 1.107 26 F CA -1.376 56.670 58.000 0.076 0.000 1.094 26 F CB 0.777 39.858 39.000 0.134 0.000 1.508 26 F HN 0.404 nan 8.300 nan 0.000 0.506 27 R N -0.331 120.524 120.500 0.592 0.000 2.825 27 R HA 0.449 4.789 4.340 0.000 0.000 0.274 27 R C -2.554 173.973 176.300 0.379 0.000 1.026 27 R CA -0.602 55.772 56.100 0.457 0.000 0.867 27 R CB 1.030 31.456 30.300 0.209 0.000 1.268 27 R HN 0.642 nan 8.270 nan 0.000 0.491 28 F N -0.318 119.676 119.950 0.074 0.000 2.631 28 F HA 0.727 5.254 4.527 0.000 0.000 0.328 28 F C 0.902 176.695 175.800 -0.013 0.000 1.067 28 F CA -0.105 57.898 58.000 0.005 0.000 0.969 28 F CB 2.196 41.181 39.000 -0.026 0.000 1.332 28 F HN 0.644 nan 8.300 nan 0.000 0.490 29 G N -0.347 108.522 108.800 0.115 0.000 2.552 29 G HA2 0.705 4.665 3.960 0.000 0.000 0.318 29 G HA3 0.705 4.665 3.960 0.000 0.000 0.318 29 G C -1.827 173.084 174.900 0.018 0.000 1.240 29 G CA -0.630 44.480 45.100 0.015 0.000 1.002 29 G HN 0.957 nan 8.290 nan 0.000 0.493 30 A N 0.106 122.896 122.820 -0.049 0.000 2.512 30 A HA 0.525 4.846 4.320 0.000 0.000 0.290 30 A C -1.490 176.035 177.584 -0.099 0.000 1.041 30 A CA -0.421 51.588 52.037 -0.046 0.000 0.911 30 A CB 0.870 19.864 19.000 -0.010 0.000 1.407 30 A HN 0.531 nan 8.150 nan 0.000 0.398 31 L N 3.565 124.727 121.223 -0.101 0.000 2.325 31 L HA 0.736 5.076 4.340 0.000 0.000 0.281 31 L C 0.196 177.024 176.870 -0.069 0.000 1.004 31 L CA -0.556 54.209 54.840 -0.126 0.000 0.823 31 L CB 1.099 43.057 42.059 -0.168 0.000 1.236 31 L HN 0.802 nan 8.230 nan 0.000 0.415 32 V N 1.924 121.812 119.914 -0.042 0.000 3.113 32 V HA 0.856 4.976 4.120 0.000 0.000 0.316 32 V C -0.709 175.374 176.094 -0.019 0.000 1.125 32 V CA -0.897 61.391 62.300 -0.019 0.000 1.026 32 V CB 2.618 34.448 31.823 0.012 0.000 1.080 32 V HN 0.419 nan 8.190 nan 0.000 0.444 33 V N 2.204 122.101 119.914 -0.028 0.000 2.686 33 V HA 0.834 4.954 4.120 0.000 0.000 0.306 33 V C -0.346 175.702 176.094 -0.078 0.000 1.065 33 V CA 0.345 62.620 62.300 -0.042 0.000 0.894 33 V CB 1.799 33.593 31.823 -0.048 0.000 1.004 33 V HN 1.688 nan 8.190 nan 0.000 0.424 34 V N 4.294 124.141 119.914 -0.112 0.000 3.184 34 V HA 1.181 5.301 4.120 0.000 0.000 0.308 34 V C 0.299 176.182 176.094 -0.352 0.000 1.243 34 V CA 0.188 62.331 62.300 -0.262 0.000 1.058 34 V CB 1.276 32.925 31.823 -0.290 0.000 1.183 34 V HN 2.205 nan 8.190 nan 0.000 0.471 35 G N 0.615 108.982 108.800 -0.721 0.000 2.260 35 G HA2 0.399 4.359 3.960 0.000 0.000 0.250 35 G HA3 0.399 4.359 3.960 0.000 0.000 0.250 35 G C -1.890 172.744 174.900 -0.443 0.000 1.340 35 G CA 0.110 44.889 45.100 -0.534 0.000 1.056 35 G HN 1.872 nan 8.290 nan 0.000 0.471 36 D N -1.241 119.079 120.400 -0.134 0.000 2.753 36 D HA 0.458 5.098 4.640 0.000 0.000 0.224 36 D C -0.066 176.223 176.300 -0.019 0.000 1.213 36 D CA -0.942 53.041 54.000 -0.030 0.000 0.833 36 D CB 1.168 42.021 40.800 0.089 0.000 1.607 36 D HN 0.529 nan 8.370 nan 0.000 0.463 37 R N 0.753 121.246 120.500 -0.011 0.000 4.739 37 R HA 0.082 4.422 4.340 0.000 0.000 0.203 37 R C 0.271 176.574 176.300 0.004 0.000 2.125 37 R CA 0.618 56.713 56.100 -0.007 0.000 1.743 37 R CB -0.128 30.168 30.300 -0.006 0.000 1.271 37 R HN 0.495 nan 8.270 nan 0.000 0.746 38 Q N -1.538 118.268 119.800 0.010 0.000 2.353 38 Q HA 0.161 4.501 4.340 0.000 0.000 0.226 38 Q C 0.329 176.338 176.000 0.015 0.000 0.741 38 Q CA 0.288 56.099 55.803 0.015 0.000 0.934 38 Q CB 1.853 30.604 28.738 0.023 0.000 1.292 38 Q HN 0.423 nan 8.270 nan 0.000 0.481 39 G N 1.370 110.181 108.800 0.018 0.000 3.373 39 G HA2 0.160 4.120 3.960 0.000 0.000 0.235 39 G HA3 0.160 4.120 3.960 0.000 0.000 0.235 39 G C -1.225 173.692 174.900 0.029 0.000 3.905 39 G CA -0.616 44.495 45.100 0.019 0.000 0.462 39 G HN -0.035 nan 8.290 nan 0.000 0.298 40 R N 0.192 120.706 120.500 0.023 0.000 3.008 40 R HA 0.495 4.835 4.340 0.000 0.000 0.284 40 R C -1.306 174.996 176.300 0.003 0.000 1.187 40 R CA -0.462 55.660 56.100 0.037 0.000 1.139 40 R CB 1.478 31.832 30.300 0.090 0.000 1.273 40 R HN 0.792 nan 8.270 nan 0.000 0.410 41 V N 0.514 120.434 119.914 0.009 0.000 2.823 41 V HA 0.988 5.108 4.120 0.000 0.000 0.312 41 V C -0.009 176.094 176.094 0.015 0.000 1.072 41 V CA -0.519 61.773 62.300 -0.013 0.000 0.937 41 V CB 1.962 33.777 31.823 -0.012 0.000 1.013 41 V HN 0.742 nan 8.190 nan 0.000 0.430 42 G N 2.905 111.706 108.800 0.002 0.000 2.482 42 G HA2 0.572 4.532 3.960 0.000 0.000 0.317 42 G HA3 0.572 4.532 3.960 0.000 0.000 0.317 42 G C 0.070 174.992 174.900 0.037 0.000 1.241 42 G CA -0.768 44.359 45.100 0.044 0.000 0.967 42 G HN 1.206 nan 8.290 nan 0.000 0.482 43 L N 1.059 122.321 121.223 0.065 0.000 2.672 43 L HA 0.303 4.643 4.340 0.000 0.000 0.236 43 L C 1.001 177.908 176.870 0.061 0.000 1.186 43 L CA 0.030 54.888 54.840 0.031 0.000 0.977 43 L CB -1.295 40.757 42.059 -0.012 0.000 1.203 43 L HN 0.780 nan 8.230 nan 0.000 0.448 44 G N 1.499 110.356 108.800 0.094 0.000 2.706 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.343 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.343 44 G C -0.643 174.313 174.900 0.093 0.000 0.121 44 G CA 0.202 45.370 45.100 0.113 0.000 1.208 44 G HN 0.461 nan 8.290 nan 0.000 0.529 45 F N 3.252 123.223 119.950 0.035 0.000 2.375 45 F HA 0.634 5.161 4.527 0.000 0.000 0.361 45 F C 0.658 176.415 175.800 -0.072 0.000 1.117 45 F CA 0.216 58.130 58.000 -0.143 0.000 1.037 45 F CB 1.577 40.241 39.000 -0.560 0.000 1.192 45 F HN 0.668 nan 8.300 nan 0.000 0.452 46 G N 4.884 113.624 108.800 -0.099 0.000 2.673 46 G HA2 0.624 4.584 3.960 0.000 0.000 0.292 46 G HA3 0.624 4.584 3.960 0.000 0.000 0.292 46 G C -2.201 172.650 174.900 -0.081 0.000 1.450 46 G CA -1.109 43.996 45.100 0.010 0.000 0.837 46 G HN 0.522 nan 8.290 nan 0.000 0.505 47 K N -0.638 119.762 120.400 -0.001 0.000 2.580 47 K HA 0.746 5.066 4.320 0.000 0.000 0.258 47 K C -0.965 175.663 176.600 0.048 0.000 0.936 47 K CA -0.680 55.608 56.287 0.003 0.000 0.852 47 K CB 1.542 34.024 32.500 -0.029 0.000 1.329 47 K HN 1.848 nan 8.250 nan 0.000 0.430 48 A N 2.059 124.919 122.820 0.067 0.000 2.467 48 A HA 0.725 5.045 4.320 0.000 0.000 0.301 48 A C -2.645 175.004 177.584 0.109 0.000 1.126 48 A CA -0.776 51.307 52.037 0.076 0.000 0.632 48 A CB 0.972 20.005 19.000 0.055 0.000 1.331 48 A HN 0.548 nan 8.150 nan 0.000 0.482 49 P HA 0.131 nan 4.420 nan 0.000 0.212 49 P C 0.320 177.669 177.300 0.083 0.000 1.163 49 P CA 0.693 63.866 63.100 0.122 0.000 0.892 49 P CB 0.153 31.900 31.700 0.078 0.000 0.766 50 E N 0.579 120.808 120.200 0.047 0.000 1.944 50 E HA 0.123 4.473 4.350 0.000 0.000 0.272 50 E C 1.206 177.815 176.600 0.015 0.000 1.195 50 E CA -0.379 56.036 56.400 0.025 0.000 0.926 50 E CB -0.030 29.678 29.700 0.013 0.000 1.051 50 E HN -0.198 nan 8.360 nan 0.000 0.404 51 V N 6.250 126.167 119.914 0.005 0.000 2.233 51 V HA -0.328 3.792 4.120 0.000 0.000 0.256 51 V C -0.770 175.321 176.094 -0.006 0.000 1.069 51 V CA 2.288 64.585 62.300 -0.006 0.000 1.054 51 V CB -1.614 30.189 31.823 -0.034 0.000 0.664 51 V HN 0.708 nan 8.190 nan 0.000 0.453 52 P HA -0.208 nan 4.420 nan 0.000 0.219 52 P C 1.731 179.021 177.300 -0.016 0.000 1.159 52 P CA 1.855 64.948 63.100 -0.012 0.000 0.944 52 P CB -0.165 31.528 31.700 -0.012 0.000 0.792 53 L N -2.382 118.830 121.223 -0.018 0.000 2.341 53 L HA 0.107 4.447 4.340 0.000 0.000 0.214 53 L C 2.336 179.193 176.870 -0.021 0.000 1.115 53 L CA 1.440 56.260 54.840 -0.033 0.000 0.820 53 L CB -2.236 39.802 42.059 -0.034 0.000 0.944 53 L HN -0.052 nan 8.230 nan 0.000 0.452 54 A N 0.683 123.503 122.820 -0.000 0.000 2.032 54 A HA -0.168 4.152 4.320 0.000 0.000 0.221 54 A C 2.294 179.888 177.584 0.018 0.000 1.165 54 A CA 2.174 54.221 52.037 0.017 0.000 0.645 54 A CB -0.591 18.425 19.000 0.027 0.000 0.807 54 A HN 0.343 nan 8.150 nan 0.000 0.453 55 V N -3.732 116.186 119.914 0.007 0.000 2.949 55 V HA -0.070 4.050 4.120 0.000 0.000 0.245 55 V C 1.983 178.090 176.094 0.020 0.000 1.086 55 V CA 1.068 63.379 62.300 0.018 0.000 1.097 55 V CB -0.646 31.185 31.823 0.013 0.000 0.762 55 V HN 0.440 nan 8.190 nan 0.000 0.470 56 Q N 1.209 120.991 119.800 -0.029 0.000 1.975 56 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 56 Q C 2.298 178.196 176.000 -0.169 0.000 0.990 56 Q CA 2.073 57.812 55.803 -0.108 0.000 0.845 56 Q CB -0.682 27.940 28.738 -0.193 0.000 0.913 56 Q HN 0.576 nan 8.270 nan 0.000 0.420 57 K N 0.947 121.248 120.400 -0.166 0.000 2.148 57 K HA -0.041 4.279 4.320 0.000 0.000 0.204 57 K C 1.980 178.680 176.600 0.167 0.000 1.050 57 K CA 1.037 57.290 56.287 -0.057 0.000 0.942 57 K CB -0.238 32.254 32.500 -0.015 0.000 0.724 57 K HN 0.153 nan 8.250 nan 0.000 0.446 58 A N 0.757 123.656 122.820 0.132 0.000 1.884 58 A HA -0.184 4.136 4.320 0.000 0.000 0.219 58 A C 2.425 180.148 177.584 0.233 0.000 1.197 58 A CA 2.467 54.602 52.037 0.164 0.000 0.637 58 A CB -1.416 17.631 19.000 0.079 0.000 0.827 58 A HN 0.485 nan 8.150 nan 0.000 0.450 59 G N -2.982 105.954 108.800 0.227 0.000 2.509 59 G HA2 -0.104 3.856 3.960 0.000 0.000 0.218 59 G HA3 -0.104 3.856 3.960 0.000 0.000 0.218 59 G C 1.324 176.446 174.900 0.370 0.000 1.124 59 G CA 1.044 46.303 45.100 0.265 0.000 0.776 59 G HN 0.529 nan 8.290 nan 0.000 0.547 60 Y N -1.303 119.084 120.300 0.146 0.000 2.420 60 Y HA 0.108 4.658 4.550 0.000 0.000 0.292 60 Y C 2.264 178.247 175.900 0.140 0.000 1.119 60 Y CA -0.479 57.696 58.100 0.125 0.000 1.229 60 Y CB -0.463 38.051 38.460 0.091 0.000 1.026 60 Y HN 0.297 nan 8.280 nan 0.000 0.554 61 Y N 0.216 120.663 120.300 0.245 0.000 2.242 61 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 61 Y C 2.391 178.378 175.900 0.144 0.000 1.137 61 Y CA 0.905 59.109 58.100 0.173 0.000 1.181 61 Y CB -0.559 38.027 38.460 0.210 0.000 0.989 61 Y HN 0.042 nan 8.280 nan 0.000 0.527 62 A N 0.708 123.766 122.820 0.396 0.000 1.892 62 A HA -0.245 4.075 4.320 0.000 0.000 0.218 62 A C 2.316 179.998 177.584 0.162 0.000 1.188 62 A CA 2.027 54.224 52.037 0.266 0.000 0.631 62 A CB -0.658 18.455 19.000 0.189 0.000 0.822 62 A HN 0.504 nan 8.150 nan 0.000 0.447 63 R N -1.184 119.390 120.500 0.123 0.000 2.193 63 R HA -0.063 4.277 4.340 0.000 0.000 0.229 63 R C 2.027 178.325 176.300 -0.003 0.000 1.110 63 R CA 0.961 57.096 56.100 0.058 0.000 0.988 63 R CB -0.171 30.105 30.300 -0.040 0.000 0.871 63 R HN 0.361 nan 8.270 nan 0.000 0.458 64 R N 0.018 120.491 120.500 -0.045 0.000 2.140 64 R HA 0.009 4.349 4.340 0.000 0.000 0.213 64 R C 0.801 177.039 176.300 -0.103 0.000 1.059 64 R CA 0.685 56.704 56.100 -0.136 0.000 1.000 64 R CB -0.601 29.512 30.300 -0.312 0.000 0.910 64 R HN 0.076 nan 8.270 nan 0.000 0.455 65 N N 0.758 119.442 118.700 -0.027 0.000 2.714 65 N HA 0.083 4.823 4.740 0.000 0.000 0.298 65 N C -0.675 174.894 175.510 0.100 0.000 1.298 65 N CA -0.028 53.064 53.050 0.070 0.000 1.007 65 N CB 0.104 38.717 38.487 0.210 0.000 1.318 65 N HN -0.128 nan 8.380 nan 0.000 0.516 66 M N 1.202 120.842 119.600 0.066 0.000 2.188 66 M HA 0.180 4.660 4.480 0.000 0.000 0.354 66 M C -0.616 175.726 176.300 0.070 0.000 1.342 66 M CA -0.350 54.995 55.300 0.076 0.000 1.117 66 M CB 0.795 33.440 32.600 0.075 0.000 1.670 66 M HN -0.120 nan 8.290 nan 0.000 0.466 67 V N 4.489 124.448 119.914 0.075 0.000 2.384 67 V HA 0.331 4.451 4.120 0.000 0.000 0.287 67 V C 0.242 176.369 176.094 0.055 0.000 1.020 67 V CA -0.963 61.377 62.300 0.067 0.000 0.850 67 V CB 1.522 33.394 31.823 0.081 0.000 0.987 67 V HN 0.650 nan 8.190 nan 0.000 0.436 68 E N 3.437 123.665 120.200 0.046 0.000 2.227 68 E HA 0.471 4.821 4.350 0.000 0.000 0.282 68 E C -0.328 176.290 176.600 0.031 0.000 1.015 68 E CA -0.304 56.120 56.400 0.039 0.000 0.823 68 E CB 2.464 32.184 29.700 0.034 0.000 1.081 68 E HN 0.620 nan 8.360 nan 0.000 0.396 69 V N 0.455 120.386 119.914 0.027 0.000 2.975 69 V HA 0.416 4.536 4.120 0.000 0.000 0.318 69 V C -2.010 174.092 176.094 0.013 0.000 1.077 69 V CA -1.581 60.732 62.300 0.021 0.000 1.000 69 V CB 0.734 32.570 31.823 0.021 0.000 1.066 69 V HN 0.442 nan 8.190 nan 0.000 0.452 70 P HA 0.295 nan 4.420 nan 0.000 0.206 70 P C -0.551 176.750 177.300 0.001 0.000 1.093 70 P CA -0.113 62.986 63.100 -0.003 0.000 0.703 70 P CB -0.117 31.573 31.700 -0.017 0.000 0.622 71 L N -2.247 118.976 121.223 0.001 0.000 1.761 71 L HA -0.106 4.234 4.340 0.000 0.000 0.636 71 L C -0.794 176.077 176.870 0.001 0.000 1.008 71 L CA -0.397 54.445 54.840 0.004 0.000 1.334 71 L CB -1.125 40.938 42.059 0.006 0.000 2.142 71 L HN 0.213 nan 8.230 nan 0.000 1.031 72 Q N 3.894 123.695 119.800 0.002 0.000 3.150 72 Q HA 0.287 4.627 4.340 0.000 0.000 0.297 72 Q C 0.754 176.757 176.000 0.005 0.000 1.382 72 Q CA 0.479 56.283 55.803 0.001 0.000 1.059 72 Q CB 0.145 28.884 28.738 0.002 0.000 1.559 72 Q HN 0.461 nan 8.270 nan 0.000 0.548 73 N N 0.803 119.505 118.700 0.004 0.000 2.846 73 N HA -0.159 4.581 4.740 0.000 0.000 0.249 73 N C -0.130 175.384 175.510 0.006 0.000 1.090 73 N CA 0.157 53.210 53.050 0.005 0.000 0.674 73 N CB -0.832 37.658 38.487 0.005 0.000 0.938 73 N HN 0.797 nan 8.380 nan 0.000 0.559 74 G N 0.667 109.471 108.800 0.006 0.000 2.395 74 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 74 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 74 G C 0.021 174.926 174.900 0.008 0.000 0.953 74 G CA 1.251 46.355 45.100 0.007 0.000 1.207 74 G HN 0.753 nan 8.290 nan 0.000 0.503 75 T N -0.701 113.860 114.554 0.011 0.000 2.739 75 T HA 0.485 4.835 4.350 0.000 0.000 0.303 75 T C 0.153 174.867 174.700 0.022 0.000 1.389 75 T CA -0.900 61.208 62.100 0.015 0.000 1.001 75 T CB 1.365 70.241 68.868 0.013 0.000 1.436 75 T HN 0.320 nan 8.240 nan 0.000 0.500 76 I N 3.433 124.020 120.570 0.028 0.000 2.496 76 I HA 0.297 4.467 4.170 0.000 0.000 0.285 76 I C -1.774 174.378 176.117 0.058 0.000 1.080 76 I CA -1.411 59.916 61.300 0.045 0.000 1.404 76 I CB 1.105 39.131 38.000 0.042 0.000 1.403 76 I HN 0.398 nan 8.210 nan 0.000 0.539 77 P HA 0.249 nan 4.420 nan 0.000 0.287 77 P C -1.220 176.260 177.300 0.299 0.000 1.292 77 P CA -0.336 62.835 63.100 0.118 0.000 0.879 77 P CB 0.824 32.540 31.700 0.026 0.000 1.214 78 H N -1.119 117.956 119.070 0.008 0.000 2.905 78 H HA -0.215 4.341 4.556 -0.000 0.000 0.269 78 H C -0.926 174.408 175.328 0.009 0.000 0.808 78 H CA 0.888 56.941 56.048 0.009 0.000 1.373 78 H CB -1.477 28.291 29.762 0.009 0.000 1.152 78 H HN 0.455 nan 8.280 nan 0.000 0.593 79 E N 4.335 124.512 120.200 -0.038 0.000 1.791 79 E HA 0.385 4.735 4.350 0.000 0.000 0.263 79 E C 0.551 177.032 176.600 -0.199 0.000 1.213 79 E CA 0.161 56.499 56.400 -0.104 0.000 0.991 79 E CB -0.146 29.532 29.700 -0.037 0.000 1.068 79 E HN 0.557 nan 8.360 nan 0.000 0.417 80 I N -1.563 118.802 120.570 -0.343 0.000 3.466 80 I HA 0.574 4.744 4.170 0.000 0.000 0.311 80 I C -0.682 175.327 176.117 -0.181 0.000 1.155 80 I CA -1.214 59.903 61.300 -0.305 0.000 0.959 80 I CB 1.727 39.427 38.000 -0.499 0.000 1.332 80 I HN -0.099 nan 8.210 nan 0.000 0.483 81 E N 0.096 120.231 120.200 -0.110 0.000 2.393 81 E HA 0.847 5.197 4.350 0.000 0.000 0.265 81 E C -1.523 175.072 176.600 -0.010 0.000 0.941 81 E CA -0.950 55.422 56.400 -0.045 0.000 0.801 81 E CB 2.408 32.094 29.700 -0.024 0.000 1.313 81 E HN 0.484 nan 8.360 nan 0.000 0.435 82 V N 0.628 120.553 119.914 0.019 0.000 2.610 82 V HA 0.285 4.405 4.120 0.000 0.000 0.298 82 V C -0.736 175.403 176.094 0.074 0.000 1.067 82 V CA -0.826 61.504 62.300 0.049 0.000 0.894 82 V CB 1.536 33.394 31.823 0.058 0.000 1.015 82 V HN 0.606 nan 8.190 nan 0.000 0.432 83 E N 2.445 122.696 120.200 0.085 0.000 2.283 83 E HA 0.526 4.876 4.350 0.000 0.000 0.267 83 E C -0.551 176.171 176.600 0.203 0.000 1.045 83 E CA -0.346 56.120 56.400 0.109 0.000 0.884 83 E CB 1.467 31.204 29.700 0.062 0.000 1.106 83 E HN 0.574 nan 8.360 nan 0.000 0.408 84 F N 0.947 120.912 119.950 0.026 0.000 2.897 84 F HA 0.360 4.887 4.527 0.000 0.000 0.364 84 F C 0.644 176.459 175.800 0.024 0.000 0.940 84 F CA 0.913 58.932 58.000 0.032 0.000 1.106 84 F CB 1.222 40.254 39.000 0.052 0.000 1.034 84 F HN 0.671 nan 8.300 nan 0.000 0.583 85 G N 0.510 109.271 108.800 -0.065 0.000 3.211 85 G HA2 0.204 4.164 3.960 0.000 0.000 0.202 85 G HA3 0.204 4.164 3.960 0.000 0.000 0.202 85 G C 0.571 175.453 174.900 -0.029 0.000 1.035 85 G CA -0.166 44.845 45.100 -0.148 0.000 0.846 85 G HN 1.067 nan 8.290 nan 0.000 0.464 86 A N -0.216 122.646 122.820 0.069 0.000 2.554 86 A HA 0.686 5.006 4.320 0.000 0.000 0.266 86 A C 0.250 177.907 177.584 0.121 0.000 0.938 86 A CA 1.381 53.467 52.037 0.082 0.000 1.045 86 A CB -0.093 18.948 19.000 0.068 0.000 1.198 86 A HN 1.782 nan 8.150 nan 0.000 0.528 87 S N -0.086 115.716 115.700 0.169 0.000 2.572 87 S HA 0.788 5.258 4.470 0.000 0.000 0.274 87 S C -1.049 173.625 174.600 0.123 0.000 1.150 87 S CA -0.712 57.574 58.200 0.142 0.000 0.944 87 S CB 1.744 65.037 63.200 0.155 0.000 1.071 87 S HN 0.272 nan 8.310 nan 0.000 0.479 88 K N 1.171 121.614 120.400 0.072 0.000 2.536 88 K HA 0.676 4.996 4.320 0.000 0.000 0.269 88 K C -1.805 174.814 176.600 0.031 0.000 0.965 88 K CA -0.796 55.524 56.287 0.054 0.000 0.860 88 K CB 1.955 34.481 32.500 0.043 0.000 1.423 88 K HN 0.549 nan 8.250 nan 0.000 0.438 89 I N 0.845 121.430 120.570 0.025 0.000 2.619 89 I HA 0.300 4.470 4.170 0.000 0.000 0.292 89 I C -0.965 175.153 176.117 0.002 0.000 1.100 89 I CA -0.806 60.502 61.300 0.013 0.000 1.043 89 I CB 2.054 40.063 38.000 0.016 0.000 1.239 89 I HN 0.292 nan 8.210 nan 0.000 0.420 90 V N 6.819 126.729 119.914 -0.007 0.000 2.769 90 V HA 0.668 4.788 4.120 0.000 0.000 0.312 90 V C -1.001 175.079 176.094 -0.023 0.000 1.058 90 V CA -0.548 61.736 62.300 -0.026 0.000 0.952 90 V CB 1.998 33.804 31.823 -0.027 0.000 1.019 90 V HN 0.552 nan 8.190 nan 0.000 0.445 91 L N 5.617 126.811 121.223 -0.049 0.000 2.334 91 L HA 0.727 5.067 4.340 0.000 0.000 0.273 91 L C -0.328 176.527 176.870 -0.026 0.000 1.013 91 L CA -0.144 54.684 54.840 -0.021 0.000 0.816 91 L CB 1.649 43.712 42.059 0.007 0.000 1.278 91 L HN 0.649 nan 8.230 nan 0.000 0.431 92 K N 2.127 122.528 120.400 0.002 0.000 2.557 92 K HA 0.429 4.749 4.320 0.000 0.000 0.257 92 K C -2.804 173.806 176.600 0.016 0.000 0.933 92 K CA -1.607 54.683 56.287 0.004 0.000 0.820 92 K CB 2.407 34.905 32.500 -0.003 0.000 1.330 92 K HN 0.139 nan 8.250 nan 0.000 0.432 93 P HA -0.033 nan 4.420 nan 0.000 0.254 93 P C -1.050 176.258 177.300 0.014 0.000 1.186 93 P CA 0.288 63.401 63.100 0.021 0.000 0.868 93 P CB 0.501 32.214 31.700 0.021 0.000 0.856 94 A N 4.293 127.121 122.820 0.014 0.000 2.313 94 A HA 0.560 4.880 4.320 0.000 0.000 0.261 94 A C 0.513 178.102 177.584 0.008 0.000 1.090 94 A CA -0.305 51.738 52.037 0.010 0.000 0.807 94 A CB 0.124 19.131 19.000 0.010 0.000 1.055 94 A HN 0.498 nan 8.150 nan 0.000 0.492 95 A N 2.207 125.031 122.820 0.006 0.000 2.513 95 A HA 0.416 4.736 4.320 0.000 0.000 0.274 95 A C -1.280 176.307 177.584 0.005 0.000 1.115 95 A CA -0.703 51.337 52.037 0.005 0.000 0.792 95 A CB -0.658 18.344 19.000 0.004 0.000 1.053 95 A HN 0.575 nan 8.150 nan 0.000 0.515 96 P HA -0.159 nan 4.420 nan 0.000 0.218 96 P C 0.927 178.230 177.300 0.005 0.000 1.154 96 P CA 2.141 65.244 63.100 0.006 0.000 0.872 96 P CB 0.239 31.942 31.700 0.005 0.000 0.790 97 G N -1.940 106.862 108.800 0.004 0.000 4.713 97 G HA2 0.371 4.331 3.960 0.000 0.000 0.318 97 G HA3 0.371 4.331 3.960 0.000 0.000 0.318 97 G C -0.614 174.288 174.900 0.002 0.000 1.435 97 G CA -0.041 45.061 45.100 0.003 0.000 0.965 97 G HN -0.080 nan 8.290 nan 0.000 0.542 98 T N 0.530 115.086 114.554 0.002 0.000 3.686 98 T HA 0.557 4.907 4.350 0.000 0.000 0.248 98 T C 0.524 175.224 174.700 0.001 0.000 1.090 98 T CA 0.283 62.384 62.100 0.002 0.000 1.659 98 T CB 0.345 69.214 68.868 0.002 0.000 0.780 98 T HN 1.626 nan 8.240 nan 0.000 0.632 99 G N 0.443 109.243 108.800 0.001 0.000 2.819 99 G HA2 -0.165 3.795 3.960 0.000 0.000 0.682 99 G HA3 -0.165 3.795 3.960 0.000 0.000 0.682 99 G C 0.293 175.193 174.900 0.001 0.000 1.481 99 G CA -0.497 44.603 45.100 0.000 0.000 0.904 99 G HN 0.640 nan 8.290 nan 0.000 0.563 100 V N 2.292 122.206 119.914 -0.000 0.000 3.564 100 V HA 0.062 4.182 4.120 0.000 0.000 0.283 100 V C 1.810 177.904 176.094 0.000 0.000 1.227 100 V CA 0.796 63.096 62.300 -0.000 0.000 1.217 100 V CB -1.437 30.385 31.823 -0.002 0.000 0.994 100 V HN 0.677 nan 8.190 nan 0.000 0.446 101 I N 1.636 122.207 120.570 0.001 0.000 2.734 101 I HA -0.281 3.889 4.170 0.000 0.000 0.129 101 I C 0.887 177.005 176.117 0.001 0.000 0.884 101 I CA 0.888 62.188 61.300 0.001 0.000 2.779 101 I CB -1.124 36.878 38.000 0.002 0.000 0.555 101 I HN 0.477 nan 8.210 nan 0.000 0.352 102 A N 4.923 127.742 122.820 -0.001 0.000 3.955 102 A HA 0.917 5.237 4.320 0.000 0.000 0.175 102 A C 1.034 178.616 177.584 -0.003 0.000 0.682 102 A CA 0.304 52.340 52.037 -0.002 0.000 0.834 102 A CB 0.160 19.158 19.000 -0.003 0.000 1.657 102 A HN 0.481 nan 8.150 nan 0.000 0.820 103 G N -2.567 106.230 108.800 -0.005 0.000 2.735 103 G HA2 0.610 4.570 3.960 0.000 0.000 0.204 103 G HA3 0.610 4.570 3.960 0.000 0.000 0.204 103 G C 0.450 175.344 174.900 -0.009 0.000 1.218 103 G CA 1.727 46.823 45.100 -0.007 0.000 0.612 103 G HN 2.105 nan 8.290 nan 0.000 0.913 104 A N -1.015 121.798 122.820 -0.012 0.000 3.499 104 A HA 0.236 4.556 4.320 0.000 0.000 0.076 104 A C 1.806 179.379 177.584 -0.018 0.000 1.316 104 A CA 1.297 53.325 52.037 -0.014 0.000 1.327 104 A CB -1.161 17.831 19.000 -0.014 0.000 1.061 104 A HN 1.380 nan 8.150 nan 0.000 0.486 105 V N -0.767 119.134 119.914 -0.022 0.000 2.358 105 V HA 0.032 4.152 4.120 0.000 0.000 0.246 105 V C -0.326 175.751 176.094 -0.029 0.000 1.047 105 V CA 2.641 64.924 62.300 -0.027 0.000 1.035 105 V CB -1.868 29.936 31.823 -0.032 0.000 0.658 105 V HN 0.443 nan 8.190 nan 0.000 0.452 106 P HA -0.122 nan 4.420 nan 0.000 0.228 106 P C 1.738 179.026 177.300 -0.021 0.000 1.151 106 P CA 1.428 64.513 63.100 -0.025 0.000 0.770 106 P CB -0.264 31.424 31.700 -0.021 0.000 0.786 107 R N 0.381 120.870 120.500 -0.019 0.000 2.092 107 R HA -0.075 4.265 4.340 0.000 0.000 0.231 107 R C 1.953 178.240 176.300 -0.021 0.000 1.119 107 R CA 1.502 57.592 56.100 -0.016 0.000 0.970 107 R CB -0.800 29.492 30.300 -0.014 0.000 0.864 107 R HN 0.058 nan 8.270 nan 0.000 0.440 108 A N 1.582 124.387 122.820 -0.025 0.000 1.940 108 A HA -0.141 4.179 4.320 0.000 0.000 0.219 108 A C 2.165 179.728 177.584 -0.035 0.000 1.176 108 A CA 1.473 53.492 52.037 -0.030 0.000 0.631 108 A CB -0.499 18.482 19.000 -0.032 0.000 0.814 108 A HN 0.385 nan 8.150 nan 0.000 0.446 109 I N -0.274 120.276 120.570 -0.033 0.000 2.163 109 I HA -0.270 3.900 4.170 0.000 0.000 0.243 109 I C 2.029 178.129 176.117 -0.029 0.000 1.085 109 I CA 1.352 62.632 61.300 -0.034 0.000 1.347 109 I CB -0.433 37.551 38.000 -0.027 0.000 1.044 109 I HN 0.275 nan 8.210 nan 0.000 0.408 110 L N 0.097 121.307 121.223 -0.021 0.000 2.551 110 L HA -0.054 4.286 4.340 0.000 0.000 0.228 110 L C 2.158 179.016 176.870 -0.019 0.000 1.153 110 L CA 0.536 55.366 54.840 -0.016 0.000 0.851 110 L CB -0.524 41.530 42.059 -0.008 0.000 0.959 110 L HN 0.248 nan 8.230 nan 0.000 0.451 111 E N -0.030 120.155 120.200 -0.026 0.000 2.318 111 E HA 0.006 4.356 4.350 0.000 0.000 0.193 111 E C 2.162 178.738 176.600 -0.039 0.000 0.998 111 E CA 0.463 56.846 56.400 -0.027 0.000 0.859 111 E CB 0.400 30.084 29.700 -0.027 0.000 0.812 111 E HN 0.358 nan 8.360 nan 0.000 0.492 112 L N 0.322 121.514 121.223 -0.052 0.000 2.145 112 L HA 0.100 4.440 4.340 0.000 0.000 0.201 112 L C 2.336 179.167 176.870 -0.066 0.000 1.075 112 L CA 1.063 55.855 54.840 -0.079 0.000 0.773 112 L CB -1.176 40.820 42.059 -0.105 0.000 0.936 112 L HN -0.023 nan 8.230 nan 0.000 0.451 113 A N -0.360 122.434 122.820 -0.044 0.000 1.858 113 A HA 0.055 4.375 4.320 0.000 0.000 0.216 113 A C 1.370 178.944 177.584 -0.017 0.000 1.190 113 A CA 1.643 53.665 52.037 -0.025 0.000 0.617 113 A CB -0.750 18.243 19.000 -0.012 0.000 0.827 113 A HN 0.603 nan 8.150 nan 0.000 0.443 114 G N -1.243 107.548 108.800 -0.016 0.000 3.035 114 G HA2 0.237 4.197 3.960 0.000 0.000 0.214 114 G HA3 0.237 4.197 3.960 0.000 0.000 0.214 114 G C -0.220 174.677 174.900 -0.004 0.000 1.063 114 G CA 0.051 45.146 45.100 -0.010 0.000 1.109 114 G HN 1.744 nan 8.290 nan 0.000 0.563 115 V N -1.596 118.316 119.914 -0.004 0.000 2.732 115 V HA 0.999 5.119 4.120 0.000 0.000 0.310 115 V C 0.101 176.195 176.094 0.001 0.000 1.053 115 V CA -0.063 62.238 62.300 0.001 0.000 0.957 115 V CB 2.155 33.980 31.823 0.004 0.000 1.018 115 V HN 1.180 nan 8.190 nan 0.000 0.452 116 T N 1.270 115.826 114.554 0.003 0.000 2.916 116 T HA 0.469 4.819 4.350 0.000 0.000 0.305 116 T C -1.293 173.410 174.700 0.005 0.000 1.119 116 T CA -0.078 62.023 62.100 0.003 0.000 1.008 116 T CB 1.054 69.923 68.868 0.002 0.000 1.129 116 T HN 1.145 nan 8.240 nan 0.000 0.480 117 D N 2.508 122.910 120.400 0.004 0.000 3.163 117 D HA -0.115 4.525 4.640 0.000 0.000 0.207 117 D C -0.078 176.227 176.300 0.008 0.000 1.209 117 D CA 1.065 55.068 54.000 0.005 0.000 0.905 117 D CB -0.861 39.942 40.800 0.005 0.000 0.832 117 D HN 0.609 nan 8.370 nan 0.000 0.387 118 I N -1.421 119.154 120.570 0.008 0.000 2.517 118 I HA 0.305 4.475 4.170 0.000 0.000 0.280 118 I C -0.388 175.735 176.117 0.010 0.000 1.061 118 I CA -1.003 60.304 61.300 0.012 0.000 1.091 118 I CB 1.046 39.054 38.000 0.014 0.000 1.205 118 I HN 0.164 nan 8.210 nan 0.000 0.459 119 L N 5.798 127.026 121.223 0.009 0.000 2.451 119 L HA 0.254 4.594 4.340 0.000 0.000 0.272 119 L C 0.157 177.030 176.870 0.005 0.000 1.258 119 L CA 0.662 55.505 54.840 0.006 0.000 1.132 119 L CB -0.110 41.952 42.059 0.005 0.000 1.361 119 L HN 0.899 nan 8.230 nan 0.000 0.438 120 T N 3.705 118.262 114.554 0.005 0.000 2.916 120 T HA 0.607 4.957 4.350 0.000 0.000 0.292 120 T C -1.171 173.530 174.700 0.002 0.000 1.064 120 T CA -0.756 61.347 62.100 0.004 0.000 1.011 120 T CB 1.336 70.210 68.868 0.009 0.000 1.152 120 T HN 0.585 nan 8.240 nan 0.000 0.510 121 K N 1.657 122.057 120.400 0.001 0.000 2.498 121 K HA 0.473 4.793 4.320 0.000 0.000 0.254 121 K C -1.075 175.525 176.600 0.001 0.000 0.933 121 K CA -0.915 55.372 56.287 -0.000 0.000 0.806 121 K CB 1.766 34.265 32.500 -0.001 0.000 1.301 121 K HN 0.693 nan 8.250 nan 0.000 0.432 122 E N 4.207 124.407 120.200 -0.001 0.000 1.924 122 E HA 0.220 4.570 4.350 0.000 0.000 0.261 122 E C -0.652 175.948 176.600 0.001 0.000 1.088 122 E CA -0.796 55.604 56.400 -0.001 0.000 0.909 122 E CB 0.564 30.259 29.700 -0.007 0.000 1.112 122 E HN 0.264 nan 8.360 nan 0.000 0.425 123 L N 3.098 124.325 121.223 0.006 0.000 2.325 123 L HA 0.771 5.111 4.340 0.000 0.000 0.281 123 L C 0.342 177.222 176.870 0.017 0.000 1.004 123 L CA -0.106 54.739 54.840 0.008 0.000 0.823 123 L CB 1.106 43.170 42.059 0.007 0.000 1.236 123 L HN 0.843 nan 8.230 nan 0.000 0.415 124 G N 1.089 109.900 108.800 0.017 0.000 2.428 124 G HA2 0.095 4.055 3.960 0.000 0.000 0.305 124 G HA3 0.095 4.055 3.960 0.000 0.000 0.305 124 G C 0.030 174.946 174.900 0.026 0.000 1.260 124 G CA 0.117 45.234 45.100 0.029 0.000 0.853 124 G HN 0.300 nan 8.290 nan 0.000 0.480 125 S N -0.393 115.330 115.700 0.038 0.000 2.547 125 S HA 0.034 4.504 4.470 0.000 0.000 0.235 125 S C 0.926 175.537 174.600 0.019 0.000 0.980 125 S CA 1.264 59.484 58.200 0.033 0.000 0.941 125 S CB -0.626 62.604 63.200 0.051 0.000 0.763 125 S HN 0.633 nan 8.310 nan 0.000 0.532 126 R N 0.966 121.472 120.500 0.012 0.000 2.448 126 R HA -0.082 4.258 4.340 0.000 0.000 0.336 126 R C -1.242 175.052 176.300 -0.010 0.000 1.038 126 R CA 0.327 56.426 56.100 -0.003 0.000 0.804 126 R CB -1.975 28.323 30.300 -0.004 0.000 2.350 126 R HN 0.344 nan 8.270 nan 0.000 0.484 127 N N 0.526 119.213 118.700 -0.022 0.000 2.935 127 N HA 0.193 4.933 4.740 0.000 0.000 0.248 127 N C -2.226 173.246 175.510 -0.063 0.000 1.276 127 N CA -1.425 51.603 53.050 -0.036 0.000 0.906 127 N CB 1.960 40.435 38.487 -0.020 0.000 1.564 127 N HN -0.099 nan 8.380 nan 0.000 0.500 128 P HA -0.064 nan 4.420 nan 0.000 0.212 128 P C 1.283 178.497 177.300 -0.144 0.000 0.907 128 P CA 1.322 64.355 63.100 -0.112 0.000 0.993 128 P CB 0.129 31.752 31.700 -0.128 0.000 0.646 129 I N -1.468 118.999 120.570 -0.172 0.000 2.953 129 I HA -0.228 3.942 4.170 0.000 0.000 0.271 129 I C 1.678 177.645 176.117 -0.251 0.000 1.286 129 I CA 0.919 62.087 61.300 -0.220 0.000 1.449 129 I CB -1.014 36.869 38.000 -0.195 0.000 1.086 129 I HN 0.025 nan 8.210 nan 0.000 0.483 130 N N 1.622 120.194 118.700 -0.212 0.000 2.013 130 N HA -0.172 4.568 4.740 0.000 0.000 0.195 130 N C 1.822 177.202 175.510 -0.216 0.000 1.051 130 N CA 1.477 54.370 53.050 -0.262 0.000 0.851 130 N CB -0.252 38.165 38.487 -0.117 0.000 1.044 130 N HN 0.158 nan 8.380 nan 0.000 0.422 131 I N 1.063 121.554 120.570 -0.132 0.000 2.361 131 I HA -0.173 3.997 4.170 0.000 0.000 0.251 131 I C 2.161 178.218 176.117 -0.100 0.000 1.133 131 I CA 0.687 61.933 61.300 -0.090 0.000 1.413 131 I CB -1.730 36.231 38.000 -0.065 0.000 1.073 131 I HN 0.072 nan 8.210 nan 0.000 0.424 132 A N 0.936 123.659 122.820 -0.160 0.000 1.852 132 A HA -0.275 4.045 4.320 0.000 0.000 0.217 132 A C 2.211 179.703 177.584 -0.152 0.000 1.215 132 A CA 2.107 54.020 52.037 -0.207 0.000 0.641 132 A CB -1.193 17.596 19.000 -0.352 0.000 0.838 132 A HN 0.366 nan 8.150 nan 0.000 0.450 133 Y N -0.665 119.576 120.300 -0.099 0.000 2.286 133 Y HA 0.177 4.727 4.550 0.000 0.000 0.293 133 Y C 2.955 178.818 175.900 -0.061 0.000 1.124 133 Y CA 0.113 58.170 58.100 -0.072 0.000 1.178 133 Y CB -1.049 37.355 38.460 -0.093 0.000 1.010 133 Y HN 0.349 nan 8.280 nan 0.000 0.536 134 A N 0.095 122.939 122.820 0.039 0.000 1.869 134 A HA -0.286 4.034 4.320 0.000 0.000 0.218 134 A C 2.326 179.943 177.584 0.055 0.000 1.203 134 A CA 2.924 54.983 52.037 0.038 0.000 0.638 134 A CB -1.385 17.611 19.000 -0.006 0.000 0.831 134 A HN 0.439 nan 8.150 nan 0.000 0.450 135 T N -0.331 114.243 114.554 0.033 0.000 2.595 135 T HA -0.211 4.139 4.350 0.000 0.000 0.264 135 T C 1.824 176.562 174.700 0.063 0.000 1.058 135 T CA 2.024 64.146 62.100 0.037 0.000 1.166 135 T CB -0.375 68.502 68.868 0.015 0.000 0.863 135 T HN 0.294 nan 8.240 nan 0.000 0.415 136 M N 0.917 120.567 119.600 0.082 0.000 2.419 136 M HA -0.101 4.379 4.480 0.000 0.000 0.260 136 M C 1.957 178.325 176.300 0.113 0.000 1.073 136 M CA 1.196 56.565 55.300 0.115 0.000 1.056 136 M CB -0.612 32.103 32.600 0.192 0.000 1.394 136 M HN 0.206 nan 8.290 nan 0.000 0.444 137 E N -0.759 119.505 120.200 0.107 0.000 2.060 137 E HA 0.103 4.453 4.350 0.000 0.000 0.189 137 E C 1.970 178.619 176.600 0.082 0.000 0.974 137 E CA 1.107 57.560 56.400 0.089 0.000 0.808 137 E CB -0.180 29.576 29.700 0.093 0.000 0.768 137 E HN 0.420 nan 8.360 nan 0.000 0.453 138 A N 0.378 123.249 122.820 0.085 0.000 2.076 138 A HA -0.144 4.176 4.320 0.000 0.000 0.220 138 A C 1.958 179.601 177.584 0.099 0.000 1.160 138 A CA 1.234 53.332 52.037 0.101 0.000 0.653 138 A CB -0.594 18.462 19.000 0.093 0.000 0.801 138 A HN 0.293 nan 8.150 nan 0.000 0.455 139 L N -2.441 118.826 121.223 0.073 0.000 2.298 139 L HA 0.118 4.458 4.340 0.000 0.000 0.209 139 L C 2.442 179.337 176.870 0.041 0.000 1.084 139 L CA 0.579 55.451 54.840 0.053 0.000 0.816 139 L CB -0.302 41.786 42.059 0.049 0.000 0.967 139 L HN 0.147 nan 8.230 nan 0.000 0.460 140 R N 0.002 120.532 120.500 0.049 0.000 2.275 140 R HA -0.001 4.339 4.340 0.000 0.000 0.199 140 R C 1.471 177.792 176.300 0.035 0.000 0.989 140 R CA 0.269 56.393 56.100 0.039 0.000 1.016 140 R CB 0.165 30.492 30.300 0.045 0.000 0.918 140 R HN 0.303 nan 8.270 nan 0.000 0.473 141 Q N 0.866 120.695 119.800 0.048 0.000 2.206 141 Q HA 0.277 4.617 4.340 0.000 0.000 0.265 141 Q C -1.087 174.943 176.000 0.049 0.000 0.866 141 Q CA -0.082 55.756 55.803 0.058 0.000 1.073 141 Q CB 0.490 29.279 28.738 0.084 0.000 1.165 141 Q HN 0.147 nan 8.270 nan 0.000 0.465 142 L N 0.209 121.425 121.223 -0.012 0.000 2.506 142 L HA 0.552 4.892 4.340 0.000 0.000 0.257 142 L C -0.646 176.163 176.870 -0.102 0.000 0.964 142 L CA -0.443 54.321 54.840 -0.126 0.000 0.836 142 L CB 1.526 43.482 42.059 -0.171 0.000 1.384 142 L HN 0.233 nan 8.230 nan 0.000 0.410 143 R N 1.159 121.577 120.500 -0.137 0.000 4.881 143 R HA 0.509 4.849 4.340 0.000 0.000 0.095 143 R C -1.005 175.243 176.300 -0.086 0.000 0.840 143 R CA 0.372 56.423 56.100 -0.083 0.000 0.670 143 R CB 0.972 31.243 30.300 -0.049 0.000 0.923 143 R HN 0.538 nan 8.270 nan 0.000 0.368 144 T N -0.249 114.262 114.554 -0.071 0.000 2.749 144 T HA 0.295 4.645 4.350 0.000 0.000 0.310 144 T C 0.092 174.770 174.700 -0.037 0.000 1.496 144 T CA -0.567 61.502 62.100 -0.052 0.000 1.006 144 T CB 2.643 71.492 68.868 -0.032 0.000 1.457 144 T HN 0.344 nan 8.240 nan 0.000 0.497 145 K N 0.239 120.624 120.400 -0.024 0.000 2.360 145 K HA -0.048 4.272 4.320 0.000 0.000 0.201 145 K C 1.942 178.537 176.600 -0.008 0.000 1.046 145 K CA 1.359 57.640 56.287 -0.011 0.000 0.940 145 K CB -0.410 32.087 32.500 -0.004 0.000 0.748 145 K HN 0.598 nan 8.250 nan 0.000 0.465 146 A N 1.343 124.156 122.820 -0.011 0.000 1.832 146 A HA -0.135 4.185 4.320 0.000 0.000 0.214 146 A C 1.540 179.119 177.584 -0.007 0.000 1.204 146 A CA 1.757 53.790 52.037 -0.008 0.000 0.606 146 A CB -0.655 18.340 19.000 -0.008 0.000 0.849 146 A HN 0.369 nan 8.150 nan 0.000 0.445 147 D N -0.447 119.946 120.400 -0.011 0.000 2.228 147 D HA -0.108 4.532 4.640 0.000 0.000 0.203 147 D C 1.773 178.071 176.300 -0.004 0.000 0.988 147 D CA 1.318 55.313 54.000 -0.008 0.000 0.864 147 D CB -0.076 40.717 40.800 -0.012 0.000 0.928 147 D HN 0.220 nan 8.370 nan 0.000 0.469 148 V N 0.160 120.072 119.914 -0.004 0.000 2.407 148 V HA -0.155 3.965 4.120 0.000 0.000 0.245 148 V C 2.255 178.352 176.094 0.004 0.000 1.041 148 V CA 1.522 63.824 62.300 0.003 0.000 1.040 148 V CB -0.301 31.527 31.823 0.007 0.000 0.671 148 V HN 0.218 nan 8.190 nan 0.000 0.455 149 E N 0.948 121.150 120.200 0.002 0.000 2.086 149 E HA -0.200 4.150 4.350 0.000 0.000 0.190 149 E C 2.427 179.028 176.600 0.002 0.000 0.975 149 E CA 0.846 57.248 56.400 0.003 0.000 0.813 149 E CB -0.026 29.675 29.700 0.002 0.000 0.768 149 E HN 0.671 nan 8.360 nan 0.000 0.457 150 R N 0.369 120.870 120.500 0.000 0.000 2.152 150 R HA -0.084 4.256 4.340 0.000 0.000 0.232 150 R C 1.989 178.289 176.300 0.001 0.000 1.117 150 R CA 1.208 57.308 56.100 0.000 0.000 0.981 150 R CB -0.362 29.938 30.300 -0.001 0.000 0.870 150 R HN 0.230 nan 8.270 nan 0.000 0.451 151 L N -0.030 121.193 121.223 0.002 0.000 2.477 151 L HA 0.188 4.528 4.340 0.000 0.000 0.220 151 L C 2.490 179.362 176.870 0.004 0.000 1.106 151 L CA 0.151 54.993 54.840 0.003 0.000 0.851 151 L CB -0.176 41.885 42.059 0.003 0.000 0.994 151 L HN 0.140 nan 8.230 nan 0.000 0.462 152 R N 1.228 121.731 120.500 0.004 0.000 2.103 152 R HA -0.188 4.152 4.340 0.000 0.000 0.234 152 R C 0.819 177.121 176.300 0.004 0.000 1.132 152 R CA 1.676 57.779 56.100 0.005 0.000 0.925 152 R CB -0.059 30.244 30.300 0.005 0.000 0.842 152 R HN 0.135 nan 8.270 nan 0.000 0.430 153 K N -0.682 119.720 120.400 0.003 0.000 2.646 153 K HA 0.256 4.576 4.320 0.000 0.000 0.206 153 K C -0.135 176.466 176.600 0.002 0.000 1.069 153 K CA 0.373 56.662 56.287 0.003 0.000 1.067 153 K CB 1.505 34.006 32.500 0.002 0.000 0.807 153 K HN 0.417 nan 8.250 nan 0.000 0.482 154 G N 0.000 108.801 108.800 0.002 0.000 5.446 154 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 154 G CA 0.000 45.101 45.100 0.001 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925